MassBank Record: AU155702

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Temazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155702
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1557

CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13ClN2O2 CH$EXACT_MASS: 300.0665553 CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: CHEBI 9435 CH$LINK: KEGG D00370 CH$LINK: PUBCHEM CID:5391 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5198 CH$LINK: COMPTOX DTXSID8021309
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 8.4 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 301.0739 MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0a4i-0091000000-b26b004678460e39d9db PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 180.0208 C12H4O2+ 2 180.0206 1.29 193.0883 C14H11N+ 1 193.0886 -1.67 216.0572 C16H8O+ 2 216.057 1 228.0571 C14H11ClN+ 1 228.0575 -1.47 229.0597 C12H9N2O3+ 4 229.0608 -4.53 230.0545 C14H11[37]ClN+ 1 230.0551 -2.3 245.0839 C14H14ClN2+ 1 245.084 -0.3 255.0685 C15H12ClN2+ 1 255.0684 0.44 256.0713 C15H13ClN2+ 1 256.0762 -19.14 257.0653 C15H12ClNO+ 1 257.0602 19.97 283.0632 C16H12ClN2O+ 1 283.0633 -0.26 284.0662 C16H13ClN2O+ 1 284.0711 -17.22 285.0602 C16H12ClNO2+ 1 285.0551 17.72 286.0641 C15[13]CH12ClNO2+ 1 286.059 17.63 301.0738 C16H14ClN2O2+ 1 301.0738 -0.19 302.0765 C15[13]CH14ClN2O2+ 1 302.077 -1.66 303.0714 C16H14[37]ClN2O2+ 1 303.0714 -0.19 304.0737 C15[13]CH14[37]ClN2O2+ 1 304.0742 -1.64 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 180.0208 6152 34 193.0883 1624 9 216.0572 3352 18 228.0571 9612 53 229.0597 1340 7 230.0545 2600 14 245.0839 2036 11 255.0685 178348 999 256.0713 28056 157 257.0653 50100 280 283.0632 60924 341 284.0662 9892 55 285.0602 16616 93 286.0641 2292 12 301.0738 29200 164 302.0765 6052 34 303.0714 8728 49 304.0737 1392 8 //